(1-(3-chlorophenyl)-1H-benzo[d]imidazol-5-yl)(piperidin-1-yl)methanone

ID: ALA3103033

Chembl Id: CHEMBL3103033

PubChem CID: 71307865

Max Phase: Preclinical

Molecular Formula: C19H18ClN3O

Molecular Weight: 339.83

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(c1ccc2c(c1)ncn2-c1cccc(Cl)c1)N1CCCCC1

Standard InChI:  InChI=1S/C19H18ClN3O/c20-15-5-4-6-16(12-15)23-13-21-17-11-14(7-8-18(17)23)19(24)22-9-2-1-3-10-22/h4-8,11-13H,1-3,9-10H2

Standard InChI Key:  XODGBXPZOXYLFN-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3103033

   [1-(3-Chlorophenyl)benzimidazol-5-yl]-piperidin-1-ylmethanone

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 339.83

Molecular Weight (Monoisotopic): 339.1138

AlogP: 4.31

#Rotatable Bonds: 2

Polar Surface Area: 38.13

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 4.06

CX LogP: 3.89

CX LogD: 3.89

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.70

Np Likeness Score: -2.05

References

1. Duveau DY, Yasgar A, Wang Y, Hu X, Kouznetsova J, Brimacombe KR, Jadhav A, Simeonov A, Thomas CJ, Maloney DJ..  (2014)  Structure-activity relationship studies and biological characterization of human NAD(+)-dependent 15-hydroxyprostaglandin dehydrogenase inhibitors.,  24  (2): [PMID:24360556] [10.1016/j.bmcl.2013.11.081]

2. PubChem BioAssay data set, 

Source

Source(2):

• Scientific Literature
• PubChem BioAssays